[Pw_forum] probelm in projwfc name list

asa aravindh asaaravindh at yahoo.co.in
Tue Oct 9 13:05:27 CEST 2012


Dear PWSCF users,
I encountered a problem while  calculating the projected dos. 
When I run projwfc, the following error comes,
  

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         7
     from projwfc : error #         1
     reading projwfc namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Here is my input file,can anybody hint on what mistake I am committing??

----------------------------------------------------------------------------------------
 &CONTROL
                       title = 'rutile' ,
                 calculation = 'nscf',
                restart_mode = 'restart' ,
                      outdir = '/home/assaa/sw/PWSCF/TiO2-R/bulk/v1/k-446' ,
                  pseudo_dir = '/home/assaa/pseudo' ,
                      prefix = 'tio2-v1' ,
                       nstep = 100 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
              forc_conv_thr = 1.0D-2 ,

 /
 &SYSTEM
                       ibrav = 6,
                   celldm(1) =  8.679511466,
                   celldm(3) = 0.644 , 
                         nat = 6,
                        ntyp = 2,
                     ecutwfc = 30 ,
                       nspin = 1 ,
                

 /
 &ELECTRONS
            electron_maxstep = 100 ,
                 startingpot = 'atomic' ,
                 mixing_beta = 0.5 ,
             diagonalization = 'cg' ,
  conv_thr    = 1.D-6,

 /
 &IONS
 /
 &CELL
                 cell_dofree = 'all' ,
 /
 &INPUTPP
  prefix = 'tio2-v1',
 outdir = './',
 io_choice = 'both',
 Emax = 20,
 deltaE = 0.01,
 smoothing = 0.3,

/
ATOMIC_SPECIES
Ti 47.867 Ti.pbe-sp-van_ak.UPF
O  16     O.pbe-van_ak.UPF

ATOMIC_POSITIONS (Angstrom)
Ti       0.000000000   0.000000000   0.000000000
Ti       2.296500000   2.296500000   1.479000000
O        1.400900000   1.400900000   0.000000000
O        3.192100000   3.192100000   0.000000000
O        3.697400000   0.895600000   1.479000000
O        0.895600000   3.697400000   1.479000000

K_POINTS automatic
4 4 6 0 0 0


--------------------------------------------------------------------------------------
thanks in advance

Assa Aravindh,
Post Doc,
IMSC, chennai, India. 
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